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Surf. Sci. 482-485 (2001) pp. 1050-1055
Surface states and second harmonic generation at the (110) nickel surface from a first principles calculation
Research Institute for Materials, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands
Department of Physics, University of Bath, BA2 7AY, United Kingdom
Department of Physics and Astronomy, University of Wales Cardiff, P.O. Box 913, Cardiff, CF2 3YB, United Kingdom
Research Institute for Materials, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands
Abstract
The electronic and magnetic structure of the ferromagnetic (110) nickel
surface is calculated within the first-principles Layer Korringa
Kohn Rostocker (LKKR) method. Spin-dependent results are given for the
local density of states which show the existence of several
empty surface states at the high symmetry directions of the surface Brillouin
zone. Unoccupied surface states with their dispersion are
described in detail and compared with inverse photoemission measurements.
Second harmonic generation can be calculated in magnetic systems within
the framework of the LKKR method. We present preliminary results which
show that surface states are responsible for an enhancement of the second
harmonic electric current in the vicinity of the (110) nickel surface.
Such a surface state contribution to the second harmonic signal has
recently been observed in Ni(110).